2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide

C12H18N2O4S2 — CID 63928943

IUPAC2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C12H18N2O4S2/c1-19(15,16)7-8-20(17,18)14-11-5-4-10-3-2-6-13-12(10)9-11/h4-5,9,13-14H,2-3,6-8H2,1H3
InChIKeyWAQXVTHHLXCSQG-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.83
Rot. Bonds5

About 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide

2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide (PubChem CID 63928943) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide
PubChem CID63928943
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)Nc1ccc2c(c1)NCCC2
InChIInChI=1S/C12H18N2O4S2/c1-19(15,16)7-8-20(17,18)14-11-5-4-10-3-2-6-13-12(10)9-11/h4-5,9,13-14H,2-3,6-8H2,1H3
InChIKeyWAQXVTHHLXCSQG-UHFFFAOYSA-N
XLogP0.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide?
The IUPAC name of 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide (CID 63928943) is 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide.
What is the SMILES notation for 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide?
The canonical SMILES for 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)Nc1ccc2c(c1)NCCC2.
What is the InChIKey of 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide?
The InChIKey is WAQXVTHHLXCSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-19(15,16)7-8-20(17,18)14-11-5-4-10-3-2-6-13-12(10)9-11/h4-5,9,13-14H,2-3,6-8H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide?
2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide has a molecular weight of 318.42 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(1,2,3,4-tetrahydroquinolin-7-yl)ethanesulfonamide is sourced from PubChem (CID 63928943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).